4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C26H25ClFN5O3 — CID 118045253

IUPAC4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCOCCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)cn1
InChIInChI=1S/C26H25ClFN5O3/c1-36-8-7-33-14-19(13-31-33)18-10-22(25(29)30-12-18)16-5-6-21(23(28)11-16)26(35)32-24(15-34)17-3-2-4-20(27)9-17/h2-6,9-14,24,34H,7-8,15H2,1H3,(H2,29,30)(H,32,35)/t24-/m1/s1
InChIKeyDSPHISAGUTWHIG-XMMPIXPASA-N
MW509.97 g/mol
LogP4.10
Rot. Bonds9

About 4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045253) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045253
Molecular FormulaC26H25ClFN5O3
Molecular Weight509.97 g/mol
Exact Mass509.16
IUPAC Name4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCOCCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)cn1
InChIInChI=1S/C26H25ClFN5O3/c1-36-8-7-33-14-19(13-31-33)18-10-22(25(29)30-12-18)16-5-6-21(23(28)11-16)26(35)32-24(15-34)17-3-2-4-20(27)9-17/h2-6,9-14,24,34H,7-8,15H2,1H3,(H2,29,30)(H,32,35)/t24-/m1/s1
InChIKeyDSPHISAGUTWHIG-XMMPIXPASA-N
XLogP4.10
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045253) is 4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is COCCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)cn1.
What is the InChIKey of 4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is DSPHISAGUTWHIG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-36-8-7-33-14-19(13-31-33)18-10-22(25(29)30-12-18)16-5-6-21(23(28)11-16)26(35)32-24(15-34)17-3-2-4-20(27)9-17/h2-6,9-14,24,34H,7-8,15H2,1H3,(H2,29,30)(H,32,35)/t24-/m1/s1.
What are the key properties of 4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 509.97 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).